GENERAL INFO

Title: 000000664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 5 O 7 P 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1491.48281140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3020 -0.6626 -10.0453 10.9478

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6541 -139.4199 -135.9828 -17.0135 -29.7628 -2.9836

JOB |

Energies

Energy Value Units
SCF Done: -1491.48276354 Eh
Zero-point correction 0.258600 Eh
Thermal correction to Energy 0.280546 Eh
Thermal correction to Enthalpy 0.281491 Eh
Thermal correction to Gibbs Free Energy 0.206835 Eh
Sum of electronic and zero-point Energies -1491.224164 Eh
Sum of electronic and thermal Energies -1491.202217 Eh
Sum of electronic and thermal Enthalpies -1491.201273 Eh
Sum of electronic and thermal Free Energies -1491.275929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4379 -9.4858 0.5443 10.9475

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4980 -141.7847 -137.5673 -31.7217 18.0012 2.0175

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